sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate

C21H38N2NaO6+ — CID 101281034

IUPACsodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
SMILESCC/C=C/CCC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.[Na+]
InChIInChI=1S/C21H38N2O6.Na/c1-2-3-4-5-10-19(25)22-13-16-23(17-18-24,14-8-6-11-20(26)27)15-9-7-12-21(28)29;/h3-4,24H,2,5-18H2,1H3,(H2-,22,25,26,27,28,29);/q;+1/b4-3+;
InChIKeyUYFKFHRLRCVTFB-BJILWQEISA-N
MW437.53 g/mol
LogP-2.16
Rot. Bonds19

About sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate

sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate (PubChem CID 101281034) has the molecular formula C21H38N2NaO6+ and a molecular weight of 437.53 g/mol. Its IUPAC name is sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate.

Molecular Properties

Compound Namesodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
PubChem CID101281034
Molecular FormulaC21H38N2NaO6+
Molecular Weight437.53 g/mol
Exact Mass437.26
IUPAC Namesodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
SMILESCC/C=C/CCC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.[Na+]
InChIInChI=1S/C21H38N2O6.Na/c1-2-3-4-5-10-19(25)22-13-16-23(17-18-24,14-8-6-11-20(26)27)15-9-7-12-21(28)29;/h3-4,24H,2,5-18H2,1H3,(H2-,22,25,26,27,28,29);/q;+1/b4-3+;
InChIKeyUYFKFHRLRCVTFB-BJILWQEISA-N
XLogP-2.16
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280713
5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 177430456
lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101280995
calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281053
potassium 5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281013
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-5-enyl]azaniumyl]butanoate
CID 101281989
potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280643
calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281056
bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
CID 101280939
5-[bis(4-carboxybutyl)-[(E)-tricos-20-enyl]azaniumyl]pentanoate
CID 177484362
bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280969
potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
CID 101280694

Frequently Asked Questions

What is the IUPAC name of sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate?
The IUPAC name of sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate (CID 101281034) is sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate.
What is the SMILES notation for sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate?
The canonical SMILES for sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate is CC/C=C/CCC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.[Na+].
What is the InChIKey of sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate?
The InChIKey is UYFKFHRLRCVTFB-BJILWQEISA-N. The full InChI is InChI=1S/C21H38N2O6.Na/c1-2-3-4-5-10-19(25)22-13-16-23(17-18-24,14-8-6-11-20(26)27)15-9-7-12-21(28)29;/h3-4,24H,2,5-18H2,1H3,(H2-,22,25,26,27,28,29);/q;+1/b4-3+;.
What are the key properties of sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate?
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate has a molecular weight of 437.53 g/mol, XLogP of -2.16, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate is sourced from PubChem (CID 101281034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).